1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 852058
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H23N5O2S/c1-2-18-13-15(12-17-18)23(21,22)20-10-4-3-6-14(20)7-11-19-9-5-8-16-19/h5,8-9,12-14H,2-4,6-7,10-11H2,1H3
• InChIKey: IOGLYBSXTVJJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-ylsulfonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.010832
• LogD (pH = 7.4): 1.0109688
• Log P: 1.0109706
• Molar Refractivity: 111.3313 cm^3
• Polarizability: 34.630287 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.96
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5